5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

C30H31F3N2O2 — CID 90968340

IUPAC5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESOc1c2ccc(N3CCC(CCCc4ccccc4)CC3)cc2cn1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H31F3N2O2/c31-30(32,33)37-27-12-9-24(10-13-27)20-35-21-25-19-26(11-14-28(25)29(35)36)34-17-15-23(16-18-34)8-4-7-22-5-2-1-3-6-22/h1-3,5-6,9-14,19,21,23,36H,4,7-8,15-18,20H2
InChIKeyHKLLCSAFYJCINR-UHFFFAOYSA-N
MW508.58 g/mol
LogP7.53
Rot. Bonds8

About 5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (PubChem CID 90968340) has the molecular formula C30H31F3N2O2 and a molecular weight of 508.58 g/mol. Its IUPAC name is 5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.

Molecular Properties

Compound Name5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
PubChem CID90968340
Molecular FormulaC30H31F3N2O2
Molecular Weight508.58 g/mol
Exact Mass508.23
IUPAC Name5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESOc1c2ccc(N3CCC(CCCc4ccccc4)CC3)cc2cn1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H31F3N2O2/c31-30(32,33)37-27-12-9-24(10-13-27)20-35-21-25-19-26(11-14-28(25)29(35)36)34-17-15-23(16-18-34)8-4-7-22-5-2-1-3-6-22/h1-3,5-6,9-14,19,21,23,36H,4,7-8,15-18,20H2
InChIKeyHKLLCSAFYJCINR-UHFFFAOYSA-N
XLogP7.53
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The IUPAC name of 5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (CID 90968340) is 5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.
What is the SMILES notation for 5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The canonical SMILES for 5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is Oc1c2ccc(N3CCC(CCCc4ccccc4)CC3)cc2cn1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The InChIKey is HKLLCSAFYJCINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O2/c31-30(32,33)37-27-12-9-24(10-13-27)20-35-21-25-19-26(11-14-28(25)29(35)36)34-17-15-23(16-18-34)8-4-7-22-5-2-1-3-6-22/h1-3,5-6,9-14,19,21,23,36H,4,7-8,15-18,20H2.
What are the key properties of 5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol has a molecular weight of 508.58 g/mol, XLogP of 7.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-phenylpropyl)piperidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is sourced from PubChem (CID 90968340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).